(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C21H19F3N6O4S — CID 135125911

IUPAC(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(OCc4ncco4)cn3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C21H19F3N6O4S/c1-21(11-35(31,32)30(2)20(25)29-21)13-5-12(7-15(23)19(13)24)6-14(22)16-8-28-17(9-27-16)34-10-18-26-3-4-33-18/h3-9H,10-11H2,1-2H3,(H2,25,29)/b14-6-/t21-/m0/s1
InChIKeyLIGPEDYCRLXVKG-XLPSYMGOSA-N
MW508.48 g/mol
LogP2.59
Rot. Bonds6

About (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 135125911) has the molecular formula C21H19F3N6O4S and a molecular weight of 508.48 g/mol. Its IUPAC name is (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID135125911
Molecular FormulaC21H19F3N6O4S
Molecular Weight508.48 g/mol
Exact Mass508.11
IUPAC Name(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(OCc4ncco4)cn3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C21H19F3N6O4S/c1-21(11-35(31,32)30(2)20(25)29-21)13-5-12(7-15(23)19(13)24)6-14(22)16-8-28-17(9-27-16)34-10-18-26-3-4-33-18/h3-9H,10-11H2,1-2H3,(H2,25,29)/b14-6-/t21-/m0/s1
InChIKeyLIGPEDYCRLXVKG-XLPSYMGOSA-N
XLogP2.59
TPSA136.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[5-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate
CID 142379324
5-[5-[(Z)-2-(5-but-3-yn-2-yloxypyrazin-2-yl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126112
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 135125803
dicesium;(5R)-5-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine;hydride;(5-methyl-1,2,4-oxadiazol-3-yl)methanol;oxido formate
CID 159942062
(5R)-5-[5-[(Z)-2-(5-but-2-ynoxypyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126298
4-[5-[2-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-1-fluoroethenyl]pyrazin-2-yl]oxybut-2-yn-1-ol
CID 135125373
6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile
CID 135125921
ethyl 2-[5-[(Z)-2-[(5R)-3-amino-5'-fluoro-2-methyl-1,1-dioxospiro[6H-1,2,4-thiadiazine-5,8'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-yl]-1-fluoroethenyl]pyrazin-2-yl]oxyacetate
CID 155003854
(5R)-5-[5-[(Z)-2-(3-chloro-5-methyl-2-pyridinyl)-2-fluoroethenyl]-2,3-difluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 159908012
5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-[(5-methyl-1,3-oxazol-2-yl)methoxy]pyrazin-2-yl]ethenyl]phenyl]-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 155003905
(5R)-5-[5-[(Z)-2-(5-bromo-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 135126437
6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135125833

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 135125911) is (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(OCc4ncco4)cn3)cc(F)c2F)CS1(=O)=O.
What is the InChIKey of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is LIGPEDYCRLXVKG-XLPSYMGOSA-N. The full InChI is InChI=1S/C21H19F3N6O4S/c1-21(11-35(31,32)30(2)20(25)29-21)13-5-12(7-15(23)19(13)24)6-14(22)16-8-28-17(9-27-16)34-10-18-26-3-4-33-18/h3-9H,10-11H2,1-2H3,(H2,25,29)/b14-6-/t21-/m0/s1.
What are the key properties of (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 508.48 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2,3-difluoro-5-[(Z)-2-fluoro-2-[5-(1,3-oxazol-2-ylmethoxy)pyrazin-2-yl]ethenyl]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 135125911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).